pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.7	AttenGpKa training set	0	-1	Oc1nc(O)c2cn[nH]c2n1	[O-]c1nc(O)c2cn[nH]c2n1,Oc1nc(O)c2cn[n-]c2n1,[O-]c1nc(O)nc2[nH]ncc12	mol29509	Oc1nc(O)c2cn[nH]c2n1
-3.7	AttenGpKa training set	2	1	Oc1[nH+]c(O)c2cn[nH]c2[nH+]1,Oc1nc([OH2+])nc2[nH][nH+]cc12,Oc1nc2[nH][nH+]cc2c(O)[nH+]1,Oc1nc(O)c2c[nH+][nH]c2[nH+]1,[OH2+]c1nc([OH2+])c2cn[nH]c2n1,Oc1[nH+]c([OH2+])nc2[nH]ncc12,Oc1nc2[nH]ncc2c([OH2+])[nH+]1,Oc1nc([OH2+])c2cn[nH]c2[nH+]1,Oc1nc([OH2+])c2c[nH+][nH]c2n1,Oc1nc([OH2+])[nH+]c2[nH]ncc12	Oc1nc(O)c2cn[nH]c2[nH+]1,Oc1nc2[nH]ncc2c(O)[nH+]1,Oc1nc(O)c2c[nH+][nH]c2n1	mol29509	Oc1nc(O)c2cn[nH]c2n1